The Stevens rearrangement: how history gives us new insights.
DOI: 10.14469/hpc/7855 Metadata
Created: 2021-01-29 17:42
Last modified: 2021-01-29 19:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/7853 | Ph-cho-Stevens, Reactant, TS for C-N cleavage, G = -596.809764, IRC |
| 10.14469/hpc/7847 | Ph-cho-Stevens, Reactant, TS for C-N cleavage, G = -596.809764 |
| 10.14469/hpc/7841 | Ph-cho-Stevens, 1,2 Product, G = -596.868048 |
| 10.14469/hpc/7840 | Ph-cho-Stevens, Reactant, 1,2 G = -596.831863 |
| 10.14469/hpc/7844 | Ph-cho-Stevens, TS1, 1,2 with retention "forbidden", RHF, Def2-SVP, G = -596.755086, DG = 48.2, IRC |
| 10.14469/hpc/7842 | Ph-cho-Stevens, TS1, 1,2 with retention "forbidden", RHF, Def2-SVP, G = -596.755086, DG = 48.2 |